ethyl (2Z,5R)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H25ClN2O5S2 — CID 126007781

IUPACethyl (2Z,5R)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1
InChIInChI=1S/C30H25ClN2O5S2/c1-4-38-29(36)24-25(18-8-6-5-7-9-18)32-30-33(26(24)19-10-12-20(39-3)13-11-19)28(35)23(40-30)16-17-14-21(31)27(34)22(15-17)37-2/h5-16,26,34H,4H2,1-3H3/b23-16-/t26-/m1/s1
InChIKeyVBWIYEBROIDBNQ-HZHYMEEXSA-N
MW593.13 g/mol
LogP5.03
Rot. Bonds7

About ethyl (2Z,5R)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126007781) has the molecular formula C30H25ClN2O5S2 and a molecular weight of 593.13 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126007781
Molecular FormulaC30H25ClN2O5S2
Molecular Weight593.13 g/mol
Exact Mass592.09
IUPAC Nameethyl (2Z,5R)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1
InChIInChI=1S/C30H25ClN2O5S2/c1-4-38-29(36)24-25(18-8-6-5-7-9-18)32-30-33(26(24)19-10-12-20(39-3)13-11-19)28(35)23(40-30)16-17-14-21(31)27(34)22(15-17)37-2/h5-16,26,34H,4H2,1-3H3/b23-16-/t26-/m1/s1
InChIKeyVBWIYEBROIDBNQ-HZHYMEEXSA-N
XLogP5.03
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.13
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (2Z,5R)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5S)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124646946
ethyl (2E,5S)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126028348
ethyl (2E,5S)-2-[(2-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126004639
ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126007594
ethyl (2E,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126021322
ethyl (2Z,5S)-2-[(4-methylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557441
ethyl (2Z,5R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126001859
ethyl (2Z,5R)-2-[(4-fluorophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126007799
ethyl (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207722
ethyl (2Z,5R)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126000104
ethyl (2Z,5S)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126003656
ethyl (2E,5R)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126028394

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126007781) is ethyl (2Z,5R)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1.
What is the InChIKey of ethyl (2Z,5R)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is VBWIYEBROIDBNQ-HZHYMEEXSA-N. The full InChI is InChI=1S/C30H25ClN2O5S2/c1-4-38-29(36)24-25(18-8-6-5-7-9-18)32-30-33(26(24)19-10-12-20(39-3)13-11-19)28(35)23(40-30)16-17-14-21(31)27(34)22(15-17)37-2/h5-16,26,34H,4H2,1-3H3/b23-16-/t26-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 593.13 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126007781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).